tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate

C44H40F3N7O2 — CID 170104979

IUPACtert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](F)C(Nc2nc(-c3cnc4cc(-c5cncn5C(c5ccccc5)(c5ccccc5)c5ccccc5)ccn34)c(F)cc2F)C1
InChIInChI=1S/C44H40F3N7O2/c1-43(2,3)56-42(55)52-21-20-33(45)36(27-52)50-41-35(47)24-34(46)40(51-41)38-26-49-39-23-29(19-22-53(38)39)37-25-48-28-54(37)44(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-19,22-26,28,33,36H,20-21,27H2,1-3H3,(H,50,51)/t33-,36?/m0/s1
InChIKeyUELBNJOBGFWTAL-LUEXLKCISA-N
MW755.85 g/mol
LogP9.14
Rot. Bonds8

About tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate

tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate (PubChem CID 170104979) has the molecular formula C44H40F3N7O2 and a molecular weight of 755.85 g/mol. Its IUPAC name is tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate
PubChem CID170104979
Molecular FormulaC44H40F3N7O2
Molecular Weight755.85 g/mol
Exact Mass755.32
IUPAC Nametert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](F)C(Nc2nc(-c3cnc4cc(-c5cncn5C(c5ccccc5)(c5ccccc5)c5ccccc5)ccn34)c(F)cc2F)C1
InChIInChI=1S/C44H40F3N7O2/c1-43(2,3)56-42(55)52-21-20-33(45)36(27-52)50-41-35(47)24-34(46)40(51-41)38-26-49-39-23-29(19-22-53(38)39)37-25-48-28-54(37)44(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-19,22-26,28,33,36H,20-21,27H2,1-3H3,(H,50,51)/t33-,36?/m0/s1
InChIKeyUELBNJOBGFWTAL-LUEXLKCISA-N
XLogP9.14
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.85
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate (CID 170104979) is tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](F)C(Nc2nc(-c3cnc4cc(-c5cncn5C(c5ccccc5)(c5ccccc5)c5ccccc5)ccn34)c(F)cc2F)C1.
What is the InChIKey of tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate?
The InChIKey is UELBNJOBGFWTAL-LUEXLKCISA-N. The full InChI is InChI=1S/C44H40F3N7O2/c1-43(2,3)56-42(55)52-21-20-33(45)36(27-52)50-41-35(47)24-34(46)40(51-41)38-26-49-39-23-29(19-22-53(38)39)37-25-48-28-54(37)44(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-19,22-26,28,33,36H,20-21,27H2,1-3H3,(H,50,51)/t33-,36?/m0/s1.
What are the key properties of tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate?
tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate has a molecular weight of 755.85 g/mol, XLogP of 9.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 170104979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).